CID 21213

1-(5-methylfurfuryl)biguanide monohydrochloride

Structural Information

Molecular Formula
C8H13N5O
SMILES
CC1=CC=C(O1)CN=C(N)N=C(N)N
InChI
InChI=1S/C8H13N5O/c1-5-2-3-6(14-5)4-12-8(11)13-7(9)10/h2-3H,4H2,1H3,(H6,9,10,11,12,13)
InChIKey
PDNMSYJCDHLCRW-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

195.11201 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.119286 144.7
[M+Na]+ 218.101228 149.9
[M-H]- 194.104734 150.5
[M+NH4]+ 213.145833 163.3
[M+K]+ 234.075168 150.3
[M+H-H2O]+ 178.109270 136.5
[M+HCOO]- 240.110211 173.8
[M+CH3COO]- 254.125861 198.2
[M+Na-2H]- 216.086676 148.1
[M]+ 195.11146142 141.1
[M]- 195.11255858 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe